iterations/neb0_image08_iter99_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:05:47
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.219 0.490- 5 1.64 6 1.65
2 0.561 0.460 0.401- 6 1.64 8 1.64
3 0.329 0.352 0.678- 7 1.64 5 1.65
4 0.369 0.584 0.545- 7 1.65 8 1.65
5 0.333 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.307 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.299 0.514 0.676- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.505 0.605 0.453- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.330 0.099 0.663- 5 1.48
10 0.218 0.227 0.483- 5 1.49
11 0.663 0.244 0.325- 6 1.48
12 0.698 0.314 0.560- 6 1.49
13 0.152 0.538 0.666- 7 1.49
14 0.356 0.570 0.801- 7 1.49
15 0.333 0.848 0.419- 18 0.75
16 0.474 0.683 0.332- 8 1.48
17 0.609 0.671 0.537- 8 1.49
18 0.308 0.816 0.481- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471401570 0.219060560 0.489742850
0.561215120 0.459629750 0.400620780
0.328555880 0.351800280 0.678157480
0.369127580 0.583913210 0.544573870
0.332718030 0.220812410 0.577791400
0.603012880 0.307112080 0.444690300
0.298877950 0.513564000 0.675719610
0.504899770 0.604615630 0.453406150
0.329571750 0.099366650 0.662855760
0.217577960 0.226924210 0.483296000
0.663349990 0.243810750 0.325047510
0.697640410 0.314038610 0.559712150
0.152337030 0.538327340 0.665819630
0.356470180 0.570495650 0.800588190
0.332807030 0.848043770 0.418500510
0.473506860 0.683302700 0.332055760
0.608738370 0.671486790 0.537084650
0.308277760 0.816213580 0.481395350
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47140157 0.21906056 0.48974285
0.56121512 0.45962975 0.40062078
0.32855588 0.35180028 0.67815748
0.36912758 0.58391321 0.54457387
0.33271803 0.22081241 0.57779140
0.60301288 0.30711208 0.44469030
0.29887795 0.51356400 0.67571961
0.50489977 0.60461563 0.45340615
0.32957175 0.09936665 0.66285576
0.21757796 0.22692421 0.48329600
0.66334999 0.24381075 0.32504751
0.69764041 0.31403861 0.55971215
0.15233703 0.53832734 0.66581963
0.35647018 0.57049565 0.80058819
0.33280703 0.84804377 0.41850051
0.47350686 0.68330270 0.33205576
0.60873837 0.67148679 0.53708465
0.30827776 0.81621358 0.48139535
position of ions in cartesian coordinates (Angst):
4.71401570 2.19060560 4.89742850
5.61215120 4.59629750 4.00620780
3.28555880 3.51800280 6.78157480
3.69127580 5.83913210 5.44573870
3.32718030 2.20812410 5.77791400
6.03012880 3.07112080 4.44690300
2.98877950 5.13564000 6.75719610
5.04899770 6.04615630 4.53406150
3.29571750 0.99366650 6.62855760
2.17577960 2.26924210 4.83296000
6.63349990 2.43810750 3.25047510
6.97640410 3.14038610 5.59712150
1.52337030 5.38327340 6.65819630
3.56470180 5.70495650 8.00588190
3.32807030 8.48043770 4.18500510
4.73506860 6.83302700 3.32055760
6.08738370 6.71486790 5.37084650
3.08277760 8.16213580 4.81395350
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3754665E+03 (-0.1427963E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -2881.15258945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17430323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00635765
eigenvalues EBANDS = -266.12736214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.46647509 eV
energy without entropy = 375.46011744 energy(sigma->0) = 375.46435587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3719300E+03 (-0.3587870E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -2881.15258945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17430323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00451116
eigenvalues EBANDS = -638.05548627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.53650447 eV
energy without entropy = 3.53199331 energy(sigma->0) = 3.53500075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1002783E+03 (-0.9993728E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -2881.15258945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17430323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01526121
eigenvalues EBANDS = -738.34449045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74174966 eV
energy without entropy = -96.75701087 energy(sigma->0) = -96.74683673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4385260E+01 (-0.4375024E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -2881.15258945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17430323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02008196
eigenvalues EBANDS = -742.73457084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12700931 eV
energy without entropy = -101.14709126 energy(sigma->0) = -101.13370329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8708335E-01 (-0.8704622E-01)
number of electron 50.0000238 magnetization
augmentation part 2.6955739 magnetization
Broyden mixing:
rms(total) = 0.22665E+01 rms(broyden)= 0.22656E+01
rms(prec ) = 0.27689E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -2881.15258945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17430323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01969408
eigenvalues EBANDS = -742.82126632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21409266 eV
energy without entropy = -101.23378674 energy(sigma->0) = -101.22065735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8615112E+01 (-0.3077115E+01)
number of electron 50.0000200 magnetization
augmentation part 2.1269267 magnetization
Broyden mixing:
rms(total) = 0.11868E+01 rms(broyden)= 0.11865E+01
rms(prec ) = 0.13195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
1.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -2982.79745653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97725510
PAW double counting = 3152.85627409 -3091.23901415
entropy T*S EENTRO = 0.01894775
eigenvalues EBANDS = -637.89108637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.59898110 eV
energy without entropy = -92.61792885 energy(sigma->0) = -92.60529702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8667235E+00 (-0.1685163E+00)
number of electron 50.0000196 magnetization
augmentation part 2.0414346 magnetization
Broyden mixing:
rms(total) = 0.48042E+00 rms(broyden)= 0.48036E+00
rms(prec ) = 0.58490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.1125 1.4455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -3009.19069571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14210747
PAW double counting = 4861.76732524 -4800.27265992
entropy T*S EENTRO = 0.01644879
eigenvalues EBANDS = -612.67088252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73225764 eV
energy without entropy = -91.74870644 energy(sigma->0) = -91.73774058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3796635E+00 (-0.5597983E-01)
number of electron 50.0000197 magnetization
augmentation part 2.0607909 magnetization
Broyden mixing:
rms(total) = 0.16176E+00 rms(broyden)= 0.16174E+00
rms(prec ) = 0.22126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
2.1894 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -3024.95846225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44679303
PAW double counting = 5632.06502917 -5570.58080431
entropy T*S EENTRO = 0.01485899
eigenvalues EBANDS = -597.81610774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35259411 eV
energy without entropy = -91.36745310 energy(sigma->0) = -91.35754710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8205709E-01 (-0.1294875E-01)
number of electron 50.0000197 magnetization
augmentation part 2.0628104 magnetization
Broyden mixing:
rms(total) = 0.42534E-01 rms(broyden)= 0.42512E-01
rms(prec ) = 0.86207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5915
2.4600 1.0963 1.0963 1.7135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -3040.71290547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44018813
PAW double counting = 5930.48347734 -5869.05245349
entropy T*S EENTRO = 0.01474024
eigenvalues EBANDS = -582.91968277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27053701 eV
energy without entropy = -91.28527725 energy(sigma->0) = -91.27545043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9202907E-02 (-0.4664241E-02)
number of electron 50.0000196 magnetization
augmentation part 2.0520831 magnetization
Broyden mixing:
rms(total) = 0.30642E-01 rms(broyden)= 0.30629E-01
rms(prec ) = 0.53557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6531
2.5004 2.5004 0.9485 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -3050.91470824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84185987
PAW double counting = 5945.25597192 -5883.84044706
entropy T*S EENTRO = 0.01507467
eigenvalues EBANDS = -573.09518427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26133411 eV
energy without entropy = -91.27640878 energy(sigma->0) = -91.26635900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4660590E-02 (-0.1373268E-02)
number of electron 50.0000197 magnetization
augmentation part 2.0596444 magnetization
Broyden mixing:
rms(total) = 0.15478E-01 rms(broyden)= 0.15470E-01
rms(prec ) = 0.30372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6675
2.7932 1.9777 1.9777 0.9468 1.1547 1.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -3052.09131251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73710233
PAW double counting = 5856.14512103 -5794.68111536
entropy T*S EENTRO = 0.01501314
eigenvalues EBANDS = -571.86690234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26599470 eV
energy without entropy = -91.28100784 energy(sigma->0) = -91.27099908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2897478E-02 (-0.3031644E-03)
number of electron 50.0000197 magnetization
augmentation part 2.0602299 magnetization
Broyden mixing:
rms(total) = 0.12073E-01 rms(broyden)= 0.12072E-01
rms(prec ) = 0.20177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7728
3.5816 2.5762 1.9599 1.0043 1.0043 1.1415 1.1415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -3055.01572826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83747190
PAW double counting = 5878.23958599 -5816.77289099
entropy T*S EENTRO = 0.01494058
eigenvalues EBANDS = -569.04837040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26889218 eV
energy without entropy = -91.28383276 energy(sigma->0) = -91.27387237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3564943E-02 (-0.1535406E-03)
number of electron 50.0000197 magnetization
augmentation part 2.0575924 magnetization
Broyden mixing:
rms(total) = 0.46045E-02 rms(broyden)= 0.46009E-02
rms(prec ) = 0.91630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8277
4.2524 2.5031 2.2094 0.9419 1.1868 1.1868 1.1704 1.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -3056.62622648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85478013
PAW double counting = 5879.33948884 -5817.87430244
entropy T*S EENTRO = 0.01498772
eigenvalues EBANDS = -567.45728390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27245712 eV
energy without entropy = -91.28744484 energy(sigma->0) = -91.27745303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3137437E-02 (-0.6371832E-04)
number of electron 50.0000197 magnetization
augmentation part 2.0567776 magnetization
Broyden mixing:
rms(total) = 0.37715E-02 rms(broyden)= 0.37693E-02
rms(prec ) = 0.60667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9089
5.4030 2.6599 2.3706 1.5394 0.9083 1.0856 1.0856 1.0638 1.0638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -3057.32504482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86742179
PAW double counting = 5886.92387296 -5825.46022698
entropy T*S EENTRO = 0.01503908
eigenvalues EBANDS = -566.77275559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27559456 eV
energy without entropy = -91.29063363 energy(sigma->0) = -91.28060758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1858249E-02 (-0.1888598E-04)
number of electron 50.0000197 magnetization
augmentation part 2.0562525 magnetization
Broyden mixing:
rms(total) = 0.40923E-02 rms(broyden)= 0.40918E-02
rms(prec ) = 0.54820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9706
6.1730 2.7938 2.3694 1.9248 1.1874 1.1874 0.9383 0.9383 1.0970 1.0970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -3057.58192986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87246433
PAW double counting = 5888.90389936 -5827.44225047
entropy T*S EENTRO = 0.01501715
eigenvalues EBANDS = -566.52075233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27745280 eV
energy without entropy = -91.29246996 energy(sigma->0) = -91.28245852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1272146E-02 (-0.3729299E-04)
number of electron 50.0000197 magnetization
augmentation part 2.0576654 magnetization
Broyden mixing:
rms(total) = 0.19035E-02 rms(broyden)= 0.19006E-02
rms(prec ) = 0.26958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9970
6.8570 3.1800 2.5367 1.9634 1.1565 1.1565 1.1681 0.9822 0.9352 1.0156
1.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -3057.38441575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85564810
PAW double counting = 5880.22221357 -5818.75720608
entropy T*S EENTRO = 0.01498131
eigenvalues EBANDS = -566.70604511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27872495 eV
energy without entropy = -91.29370626 energy(sigma->0) = -91.28371872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3743400E-03 (-0.6474578E-05)
number of electron 50.0000197 magnetization
augmentation part 2.0577596 magnetization
Broyden mixing:
rms(total) = 0.14546E-02 rms(broyden)= 0.14542E-02
rms(prec ) = 0.18798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9724
7.0104 3.3062 2.5800 2.1566 1.5206 1.1054 1.1054 1.1143 1.1143 0.8893
0.8893 0.8775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -3057.38802056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85545955
PAW double counting = 5881.14968937 -5819.68515130
entropy T*S EENTRO = 0.01500780
eigenvalues EBANDS = -566.70218316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27909929 eV
energy without entropy = -91.29410709 energy(sigma->0) = -91.28410189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2639142E-03 (-0.5031554E-05)
number of electron 50.0000197 magnetization
augmentation part 2.0576439 magnetization
Broyden mixing:
rms(total) = 0.13254E-02 rms(broyden)= 0.13249E-02
rms(prec ) = 0.16482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0115
7.3206 4.0334 2.5802 2.4459 1.8010 1.1476 1.1476 1.0602 1.0602 0.9073
0.9073 0.8692 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -3057.35149619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85365824
PAW double counting = 5881.03988946 -5819.57534994
entropy T*S EENTRO = 0.01501485
eigenvalues EBANDS = -566.73717863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27936321 eV
energy without entropy = -91.29437805 energy(sigma->0) = -91.28436815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7994461E-04 (-0.1021410E-05)
number of electron 50.0000197 magnetization
augmentation part 2.0574559 magnetization
Broyden mixing:
rms(total) = 0.64275E-03 rms(broyden)= 0.64262E-03
rms(prec ) = 0.82221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9990
7.5564 4.2126 2.7003 2.3458 1.9112 1.0059 1.0059 1.1542 1.1542 1.0767
1.0767 0.9328 0.9266 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -3057.35721757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85441976
PAW double counting = 5881.86879718 -5820.40462044
entropy T*S EENTRO = 0.01500786
eigenvalues EBANDS = -566.73192894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27944315 eV
energy without entropy = -91.29445101 energy(sigma->0) = -91.28444577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3595302E-04 (-0.1650905E-05)
number of electron 50.0000197 magnetization
augmentation part 2.0573847 magnetization
Broyden mixing:
rms(total) = 0.31318E-03 rms(broyden)= 0.31227E-03
rms(prec ) = 0.42006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0049
7.7507 4.5709 2.6481 2.6481 1.6875 1.6875 0.9621 0.9621 1.1174 1.1174
1.1051 1.1051 0.9238 0.9238 0.8640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -3057.36673478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85521018
PAW double counting = 5882.24152108 -5820.77742101
entropy T*S EENTRO = 0.01499949
eigenvalues EBANDS = -566.72315306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27947910 eV
energy without entropy = -91.29447859 energy(sigma->0) = -91.28447893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2150912E-04 (-0.3601576E-06)
number of electron 50.0000197 magnetization
augmentation part 2.0573778 magnetization
Broyden mixing:
rms(total) = 0.30679E-03 rms(broyden)= 0.30675E-03
rms(prec ) = 0.38927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9886
7.8493 4.7367 2.7700 2.5402 1.8619 1.8619 0.9971 0.9971 1.1729 1.1729
1.0738 1.0738 0.9445 0.9445 0.9105 0.9105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -3057.36157123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85490929
PAW double counting = 5882.36614818 -5820.90209696
entropy T*S EENTRO = 0.01500140
eigenvalues EBANDS = -566.72799029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27950061 eV
energy without entropy = -91.29450201 energy(sigma->0) = -91.28450108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.7779755E-05 (-0.1381990E-06)
number of electron 50.0000197 magnetization
augmentation part 2.0573778 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.84094781
-Hartree energ DENC = -3057.36440049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85509975
PAW double counting = 5882.53224474 -5821.06822899
entropy T*S EENTRO = 0.01500352
eigenvalues EBANDS = -566.72532593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27950839 eV
energy without entropy = -91.29451191 energy(sigma->0) = -91.28450957
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6902 2 -79.6943 3 -79.7382 4 -79.7497 5 -93.1532
6 -93.1221 7 -93.1791 8 -93.1449 9 -39.7142 10 -39.6744
11 -39.6913 12 -39.6427 13 -39.7058 14 -39.7017 15 -40.3925
16 -39.7088 17 -39.6568 18 -40.4173
E-fermi : -5.7428 XC(G=0): -2.5862 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3264 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.762 20.568 0.054 0.026 -0.005 -0.068 -0.033 0.006
-0.042 0.054 -10.250 0.012 -0.038 12.662 -0.016 0.051
-0.021 0.026 0.012 -10.252 0.062 -0.016 12.665 -0.083
0.004 -0.005 -0.038 0.062 -10.345 0.051 -0.083 12.789
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0.026 -0.033 -0.016 12.665 -0.083 0.021 -15.564 0.112
-0.005 0.006 0.051 -0.083 12.789 -0.068 0.112 -15.731
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.148 0.072 -0.015 0.060 0.029 -0.006
0.572 0.140 0.138 0.067 -0.012 0.027 0.013 -0.003
0.148 0.138 2.265 -0.028 0.075 0.280 -0.017 0.052
0.072 0.067 -0.028 2.292 -0.119 -0.017 0.287 -0.085
-0.015 -0.012 0.075 -0.119 2.460 0.052 -0.085 0.411
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-0.006 -0.003 0.052 -0.085 0.411 0.015 -0.024 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 80.89723 1232.24851 -223.30692 -62.24657 -54.89763 -725.99006
Hartree 791.55091 1686.21031 579.59793 -49.84924 -37.41715 -471.01467
E(xc) -204.62694 -204.04997 -204.74055 -0.03874 -0.09485 -0.65176
Local -1452.79218 -3479.07603 -941.37272 112.51164 88.88290 1172.21121
n-local 14.93453 14.65706 15.23406 -0.09045 0.15052 0.70798
augment 7.62496 6.94429 7.80650 -0.00073 0.06637 0.78279
Kinetic 751.91767 733.64921 755.93178 -0.93006 3.34414 23.99371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9607567 -1.8835712 -3.3168644 -0.6441448 0.0342949 0.0391958
in kB -4.7436573 -3.0178151 -5.3142050 -1.0320342 0.0549465 0.0627986
external PRESSURE = -4.3585591 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.361E+02 0.190E+03 0.646E+02 0.377E+02 -.208E+03 -.731E+02 -.151E+01 0.174E+02 0.848E+01 -.368E-04 0.969E-04 0.164E-03
-.121E+03 -.438E+02 0.169E+03 0.124E+03 0.453E+02 -.188E+03 -.284E+01 -.152E+01 0.196E+02 0.145E-03 0.262E-03 -.660E-03
0.694E+02 0.643E+02 -.195E+03 -.644E+02 -.707E+02 0.215E+03 -.506E+01 0.636E+01 -.199E+02 -.382E-04 0.368E-04 0.512E-03
0.942E+02 -.151E+03 0.115E+02 -.107E+03 0.160E+03 -.193E+02 0.128E+02 -.958E+01 0.783E+01 -.105E-03 0.172E-03 0.150E-04
0.118E+03 0.140E+03 -.130E+02 -.121E+03 -.142E+03 0.127E+02 0.257E+01 0.219E+01 0.281E+00 -.431E-03 0.232E-03 0.576E-03
-.169E+03 0.775E+02 0.375E+02 0.172E+03 -.782E+02 -.375E+02 -.346E+01 0.623E+00 -.269E-01 0.232E-03 0.800E-03 -.333E-03
0.108E+03 -.869E+02 -.135E+03 -.109E+03 0.884E+02 0.137E+03 0.170E+01 -.140E+01 -.240E+01 0.192E-03 -.169E-03 -.926E-04
-.764E+02 -.154E+03 0.560E+02 0.786E+02 0.157E+03 -.569E+02 -.213E+01 -.282E+01 0.979E+00 -.648E-04 -.463E-03 -.577E-04
0.109E+02 0.418E+02 -.286E+02 -.110E+02 -.445E+02 0.304E+02 0.621E-01 0.264E+01 -.185E+01 -.515E-04 -.505E-04 0.642E-04
0.458E+02 0.143E+02 0.274E+02 -.482E+02 -.142E+02 -.294E+02 0.243E+01 -.119E+00 0.201E+01 -.637E-04 0.427E-05 0.262E-04
-.312E+02 0.246E+02 0.392E+02 0.326E+02 -.261E+02 -.418E+02 -.131E+01 0.136E+01 0.262E+01 0.507E-04 0.140E-04 -.906E-04
-.454E+02 0.735E+01 -.295E+02 0.474E+02 -.723E+01 0.319E+02 -.200E+01 -.143E+00 -.242E+01 0.605E-04 0.519E-04 0.462E-04
0.512E+02 -.148E+02 -.103E+02 -.543E+02 0.153E+02 0.101E+02 0.312E+01 -.530E+00 0.210E+00 -.266E-04 -.907E-05 0.504E-04
-.625E+01 -.237E+02 -.488E+02 0.748E+01 0.249E+02 0.514E+02 -.123E+01 -.121E+01 -.268E+01 0.124E-04 0.203E-04 0.457E-04
0.388E+01 -.207E+02 0.277E+02 -.223E+01 0.230E+02 -.321E+02 -.166E+01 -.217E+01 0.433E+01 0.349E-04 0.573E-05 0.363E-04
0.955E+00 -.320E+02 0.431E+02 -.168E+01 0.337E+02 -.458E+02 0.673E+00 -.172E+01 0.268E+01 0.240E-04 0.200E-04 -.438E-04
-.397E+02 -.325E+02 -.192E+02 0.419E+02 0.339E+02 0.210E+02 -.219E+01 -.142E+01 -.175E+01 -.109E-04 0.331E-05 0.902E-05
0.207E+02 -.107E+02 -.106E+02 -.226E+02 0.853E+01 0.150E+02 0.171E+01 0.222E+01 -.432E+01 0.455E-04 0.996E-05 0.344E-04
-----------------------------------------------------------------------------------------------
-.163E+01 -.101E+02 -.136E+02 -.462E-13 -.178E-13 0.622E-13 0.164E+01 0.101E+02 0.136E+02 -.323E-04 0.104E-02 0.301E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71402 2.19061 4.89743 0.074759 0.054398 -0.042109
5.61215 4.59630 4.00621 -0.018929 0.002854 0.037584
3.28556 3.51800 6.78157 -0.005572 -0.072303 -0.054134
3.69128 5.83913 5.44574 0.044342 -0.048281 -0.040484
3.32718 2.20812 5.77791 0.004588 0.018913 0.010528
6.03013 3.07112 4.44690 -0.009839 -0.064138 0.018791
2.98878 5.13564 6.75720 0.001913 0.088852 0.002174
5.04900 6.04616 4.53406 0.060632 -0.045194 0.063520
3.29572 0.99367 6.62856 -0.006937 -0.018378 0.006585
2.17578 2.26924 4.83296 -0.001115 -0.015552 0.018637
6.63350 2.43811 3.25048 0.002271 -0.089017 0.013270
6.97640 3.14039 5.59712 0.015854 -0.019446 -0.007399
1.52337 5.38327 6.65820 0.039430 -0.008961 -0.012743
3.56470 5.70496 8.00588 -0.004226 -0.009628 -0.019674
3.32807 8.48044 4.18501 -0.014223 0.199018 -0.111078
4.73507 6.83303 3.32056 -0.055622 -0.017781 0.000124
6.08738 6.71487 5.37085 -0.010420 -0.011654 -0.000782
3.08278 8.16214 4.81395 -0.116908 0.056295 0.117188
-----------------------------------------------------------------------------------
total drift: 0.008928 -0.004741 0.006180
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2795083915 eV
energy without entropy= -91.2945119149 energy(sigma->0) = -91.28450957
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.973 0.005 4.214
2 1.237 2.974 0.005 4.216
3 1.238 2.967 0.005 4.211
4 1.235 2.974 0.005 4.214
5 0.673 0.955 0.303 1.931
6 0.672 0.957 0.306 1.935
7 0.673 0.955 0.304 1.933
8 0.673 0.956 0.304 1.933
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.989
User time (sec): 156.174
System time (sec): 0.816
Elapsed time (sec): 157.153
Maximum memory used (kb): 892080.
Average memory used (kb): N/A
Minor page faults: 134794
Major page faults: 0
Voluntary context switches: 3354